8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C28H29F4N3O4 — CID 70812486

IUPAC8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC(c1ccc(F)cc1)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H29F4N3O4/c1-17-24(25(36)35-10-7-22-19(15-35)13-20(14-33-22)28(30,31)32)27(39-26(17)37)8-11-34(12-9-27)23(16-38-2)18-3-5-21(29)6-4-18/h3-6,13-14,23H,7-12,15-16H2,1-2H3
InChIKeyLJWFOGOJWGNQQS-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.22
Rot. Bonds5

About 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 70812486) has the molecular formula C28H29F4N3O4 and a molecular weight of 547.55 g/mol. Its IUPAC name is 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID70812486
Molecular FormulaC28H29F4N3O4
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC(c1ccc(F)cc1)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H29F4N3O4/c1-17-24(25(36)35-10-7-22-19(15-35)13-20(14-33-22)28(30,31)32)27(39-26(17)37)8-11-34(12-9-27)23(16-38-2)18-3-5-21(29)6-4-18/h3-6,13-14,23H,7-12,15-16H2,1-2H3
InChIKeyLJWFOGOJWGNQQS-UHFFFAOYSA-N
XLogP4.22
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 70812486) is 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is COCC(c1ccc(F)cc1)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is LJWFOGOJWGNQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O4/c1-17-24(25(36)35-10-7-22-19(15-35)13-20(14-33-22)28(30,31)32)27(39-26(17)37)8-11-34(12-9-27)23(16-38-2)18-3-5-21(29)6-4-18/h3-6,13-14,23H,7-12,15-16H2,1-2H3.
What are the key properties of 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 547.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70812486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).